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62 lines
2.7 KiB
Python
62 lines
2.7 KiB
Python
from ..formatHandlerBase import formatHandlerBase
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from ..formatName import formatName
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from ...data import dataFileBase,DataType,method,excitationValue,datafileSelector,AbsDataFile,getSubtablesRange,state
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from ...LaTeX import newCommand,extractMath
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import re
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from TexSoup import TexSoup
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import numpy as np
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from ...utils import getValFromCell
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@formatName("doubleColumn")
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class doubleColumnHandler(formatHandlerBase):
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def readFromTable(self,table):
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datalist=list()
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datacls=dict()
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subtablesMol=getSubtablesRange(table)
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for rangeMol in subtablesMol:
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mymolecule=str(table[rangeMol[0],0])
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moltable=table[rangeMol,:]
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subtablestrans=getSubtablesRange(moltable,firstindex=0,column=1,count=2)
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for rangeTrans in subtablestrans:
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mytrans=moltable[rangeTrans,:]
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mytransdesc=mytrans[0:2,1]
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for i in range(2):
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mathsoup=extractMath(mytransdesc[i],Soup=True,commands=self.Commands)
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mytransdesc[i]=str(mathsoup)
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for colindex in range(3,np.size(table,1)):
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col=mytrans[:,colindex]
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mybasis=str(table[1,colindex])
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for index,cell in enumerate(col):
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methodnameAT1=str(mytrans[index,2])
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PTString=r"($\%T_1$)"
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HasT1=methodnameAT1.endswith(PTString)
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if HasT1:
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methodname=methodnameAT1[:-len(PTString)]
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else:
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methodname=str(methodnameAT1)
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mymethod=method(methodname,mybasis)
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strcell=str(cell)
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if strcell!="":
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if HasT1:
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m=re.match(r"^(?P<value>[-+]?\d+\.?\d*)\s*(?:\((?P<T1>\d+\.?\d*)\\\%\))?",strcell)
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val,unsafe=getValFromCell(TexSoup(m.group("value")))
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T1=m.group("T1")
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else:
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m=re.match(r"^[-+]?\d+\.?\d*",strcell)
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val,unsafe=getValFromCell(TexSoup(m.group(0)))
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T1=None
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if (mymolecule,mymethod.name,mymethod.basis) in datacls:
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data=datacls[(mymolecule,mymethod.name,mymethod.basis)]
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else:
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data=AbsDataFile()
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data.molecule=mymolecule
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data.method=mymethod
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datacls[(mymolecule,mymethod.name,mymethod.basis)]=data
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infin=mytransdesc[0].split(r"\rightarrow")
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for i,item in enumerate(infin):
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m=re.match(r"^(?P<number>\d)\\[,:;\s]\s*\^(?P<multiplicity>\d)(?P<sym>\S*)",item.strip())
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infin[i]=state(m.group("number"),m.group("multiplicity"),m.group("sym"))
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data.excitations.append(excitationValue(infin[0],infin[1],val,type=mytransdesc[1],isUnsafe=unsafe,T1=T1))
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for value in datacls.values():
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datalist.append(value)
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return datalist |